[(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

C27H27F3N6O4 — CID 90279839

About [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

[(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (PubChem CID 90279839) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
• PubChem CID: 90279839
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
• SMILES: Nc1cc2ccc(C3=CCOCC3)cc2nc1C(=O)Nc1cnccc1N1C[C@@H](NC(=O)O)C[C@@H](C(F)(F)F)C1
• InChI: InChI=1S/C27H27F3N6O4/c28-27(29,30)18-11-19(33-26(38)39)14-36(13-18)23-3-6-32-12-22(23)35-25(37)24-20(31)9-17-2-1-16(10-21(17)34-24)15-4-7-40-8-5-15/h1-4,6,9-10,12,18-19,33H,5,7-8,11,13-14,31H2,(H,35,37)(H,38,39)/t18-,19+/m1/s1
• InChIKey: BEWRZSCGJBQCOT-MOPGFXCFSA-N
• XLogP: 4.29
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?

The IUPAC name of [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (CID 90279839) is [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is Nc1cc2ccc(C3=CCOCC3)cc2nc1C(=O)Nc1cnccc1N1C[C@@H](NC(=O)O)C[C@@H](C(F)(F)F)C1.

What is the InChIKey of [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?

The InChIKey is BEWRZSCGJBQCOT-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c28-27(29,30)18-11-19(33-26(38)39)14-36(13-18)23-3-6-32-12-22(23)35-25(37)24-20(31)9-17-2-1-16(10-21(17)34-24)15-4-7-40-8-5-15/h1-4,6,9-10,12,18-19,33H,5,7-8,11,13-14,31H2,(H,35,37)(H,38,39)/t18-,19+/m1/s1.

What are the key properties of [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?

[(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid has a molecular weight of 556.55 g/mol, XLogP of 4.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 90279839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).